Property Filters

Filter based on molecular properties, steric clashes with the receptor, and more.

Property Filters

Postby dkoes » Mon Jan 17, 2011 3:21 pm

Reactions
Specific reactions can be selected for or removed. Shift-click to select a range, Cntrl (Command on Mac) click to select individual reactions.

Mass
Screen by the molecular weight in Daltons (value includes hydrogens).

RBnds
Screen by the number of rotatable bonds. Rotatable bonds are identified using the SMARTS expression:
Code: Select all
[!$([NH]!@C(=O))&!D1&!$(*#*)]-&!@[!$([NH]!@C(=O))&!D1&!$(*#*)]


Match
Screen by the pharmacophore Match score. This is the sum of the Match value of all the features found in a hit.

RMSD
Screen by the minimal RMSD with the query features.

Max Hits per Mol
Limit the number of hits returned of the same molecule (in different conformations or poses). Hits are chosen based on the specified priority sort order.

Max Total Hits
Limit the total number of hits returned. Hits are chosen based on the specified priority sort order.

Unique RMSD
If the same compound has multiple conformers with the same pharmacophore RMSD, return only a single hit per each unique RMSD value.
dkoes
 
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